VL5
Summary
| Name: | (2S)-2-[(Z)-[1-(2-azanyl-1,3-thiazol-4-yl)-2-[[(2S)-3-methyl-1-oxidanylidene-3-(sulfooxyamino)butan-2-yl]amino]-2-oxidanylidene-ethylidene]amino]oxy-3-[4-[N-[(3R)-piperidin-3-yl]carbamimidoyl]phenoxy]propanoic acid |
| Synonyms: | AIC499 (bound) |
| Formula: | C25 H34 N8 O10 S2 |
| Formal charge: | 0 |
| Formula weight: | 670.715 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[(~{Z})-[1-(2-azanyl-1,3-thiazol-4-yl)-2-[[(2~{S})-3-methyl-1-oxidanylidene-3-(sulfooxyamino)butan-2-yl]amino]-2-oxidanylidene-ethylidene]amino]oxy-3-[4-[~{N}-[(3~{R})-piperidin-3-yl]carbamimidoyl]phenoxy]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C25H34N8O10S2/c1-25(2,33-43-45(38,39)40)19(11-34)31-22(35)20(17-13-44-24(27)30-17)32-42-18(23(36)37)12-41-16-7-5-14(6-8-16)21(26)29-15-4-3-9-28-10-15/h5-8,11,13,15,18-19,28,33H,3-4,9-10,12H2,1-2H3,(H2,26,29)(H2,27,30)(H,31,35)(H,36,37)(H,38,39,40)/b32-20-/t15-,18+,19-/m1/s1 |
| InChIKey | InChI | 1.03 | NFNVPYWCKFTXAX-OOLKDPNPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(NO[S](O)(=O)=O)[C@H](NC(=O)C(=N\O[C@@H](COc1ccc(cc1)C(=N)N[C@@H]2CCCNC2)C(O)=O)/c3csc(N)n3)C=O |
| SMILES | CACTVS | 3.385 | CC(C)(NO[S](O)(=O)=O)[CH](NC(=O)C(=NO[CH](COc1ccc(cc1)C(=N)N[CH]2CCCNC2)C(O)=O)c3csc(N)n3)C=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C(/c1ccc(cc1)OC[C@@H](C(=O)O)O/N=C(/c2csc(n2)N)\C(=O)N[C@H](C=O)C(C)(C)NOS(=O)(=O)O)\N[C@@H]3CCCNC3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C(C=O)NC(=O)C(=NOC(COc1ccc(cc1)C(=N)NC2CCCNC2)C(=O)O)c3csc(n3)N)NOS(=O)(=O)O |
